N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane

C70H75BrN6O10 — CID 158201939

IUPACN-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane
SMILESBrCC1CC1.C.CCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)O)[nH]1.O=C(O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)n1CC1CC1.c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C23H22N2O3.C21H20N2O3.C13H13N.C8H9NO4.C4H7Br.CH4/c26-22(20-13-14-21(23(27)28)25(20)16-18-11-12-18)24(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17;1-2-26-21(25)19-14-13-18(22-19)20(24)23(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-2-13-8(12)6-4-3-5(9-6)7(10)11;5-3-4-1-2-4;/h1-10,13-14,18H,11-12,15-16H2,(H,27,28);3-14,22H,2,15H2,1H3;1-10,14H,11H2;3-4,9H,2H2,1H3,(H,10,11);4H,1-3H2;1H4
InChIKeyGBAVTCIPBFAGKT-UHFFFAOYSA-N
MW1240.31 g/mol
LogP15.10
Rot. Bonds20

About N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane

N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane (PubChem CID 158201939) has the molecular formula C70H75BrN6O10 and a molecular weight of 1240.31 g/mol. Its IUPAC name is N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane.

Molecular Properties

Compound NameN-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane
PubChem CID158201939
Molecular FormulaC70H75BrN6O10
Molecular Weight1240.31 g/mol
Exact Mass1238.47
IUPAC NameN-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane
SMILESBrCC1CC1.C.CCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)O)[nH]1.O=C(O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)n1CC1CC1.c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C23H22N2O3.C21H20N2O3.C13H13N.C8H9NO4.C4H7Br.CH4/c26-22(20-13-14-21(23(27)28)25(20)16-18-11-12-18)24(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17;1-2-26-21(25)19-14-13-18(22-19)20(24)23(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-2-13-8(12)6-4-3-5(9-6)7(10)11;5-3-4-1-2-4;/h1-10,13-14,18H,11-12,15-16H2,(H,27,28);3-14,22H,2,15H2,1H3;1-10,14H,11H2;3-4,9H,2H2,1H3,(H,10,11);4H,1-3H2;1H4
InChIKeyGBAVTCIPBFAGKT-UHFFFAOYSA-N
XLogP15.10
TPSA216.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.31
LogP ≤ 515.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane with MolForge

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Related Compounds

1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 157088586
1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate
CID 158251413
N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine
CID 158484245
bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
CID 159149105
4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
CID 159343357
bis(N-benzyl-1H-indole-2-carboxamide);ethane;1H-indole-2-carboxylic acid;methane;methanol;methoxymethane;phenylmethanamine
CID 159490171
aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate;methane
CID 159954834
methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
CID 159981035
6-bromo-N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide;6-bromo-1-methylindole-2-carboxylic acid;ethyl 6-bromo-1H-indole-2-carboxylate
CID 160265547
benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
CID 160645377
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid
CID 160658376
ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CID 160857709

Frequently Asked Questions

What is the IUPAC name of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane?
The IUPAC name of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane (CID 158201939) is N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane.
What is the SMILES notation for N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane?
The canonical SMILES for N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane is BrCC1CC1.C.CCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)O)[nH]1.O=C(O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)n1CC1CC1.c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane?
The InChIKey is GBAVTCIPBFAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C21H20N2O3.C13H13N.C8H9NO4.C4H7Br.CH4/c26-22(20-13-14-21(23(27)28)25(20)16-18-11-12-18)24(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17;1-2-26-21(25)19-14-13-18(22-19)20(24)23(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-2-13-8(12)6-4-3-5(9-6)7(10)11;5-3-4-1-2-4;/h1-10,13-14,18H,11-12,15-16H2,(H,27,28);3-14,22H,2,15H2,1H3;1-10,14H,11H2;3-4,9H,2H2,1H3,(H,10,11);4H,1-3H2;1H4.
What are the key properties of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane?
N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane has a molecular weight of 1240.31 g/mol, XLogP of 15.10, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane is sourced from PubChem (CID 158201939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).