aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate

C50H58N6O11 — CID 163710148

IUPACaniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)Nc2ccccc2)n1CC1CC1.CCOC(=O)c1ccc(C(=O)O)[nH]1.Nc1ccccc1.OCC1CC1
InChIInChI=1S/C18H20N2O3.C14H14N2O3.C8H9NO4.C6H7N.C4H8O/c1-2-23-18(22)16-11-10-15(20(16)12-13-8-9-13)17(21)19-14-6-4-3-5-7-14;1-2-19-14(18)12-9-8-11(16-12)13(17)15-10-6-4-3-5-7-10;1-2-13-8(12)6-4-3-5(9-6)7(10)11;7-6-4-2-1-3-5-6;5-3-4-1-2-4/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,19,21);3-9,16H,2H2,1H3,(H,15,17);3-4,9H,2H2,1H3,(H,10,11);1-5H,7H2;4-5H,1-3H2
InChIKeyKIMREGWNLVLDJH-UHFFFAOYSA-N
MW919.05 g/mol
LogP8.32
Rot. Bonds14

About aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate

aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 163710148) has the molecular formula C50H58N6O11 and a molecular weight of 919.05 g/mol. Its IUPAC name is aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameaniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate
PubChem CID163710148
Molecular FormulaC50H58N6O11
Molecular Weight919.05 g/mol
Exact Mass918.42
IUPAC Nameaniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)Nc2ccccc2)n1CC1CC1.CCOC(=O)c1ccc(C(=O)O)[nH]1.Nc1ccccc1.OCC1CC1
InChIInChI=1S/C18H20N2O3.C14H14N2O3.C8H9NO4.C6H7N.C4H8O/c1-2-23-18(22)16-11-10-15(20(16)12-13-8-9-13)17(21)19-14-6-4-3-5-7-14;1-2-19-14(18)12-9-8-11(16-12)13(17)15-10-6-4-3-5-7-10;1-2-13-8(12)6-4-3-5(9-6)7(10)11;7-6-4-2-1-3-5-6;5-3-4-1-2-4/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,19,21);3-9,16H,2H2,1H3,(H,15,17);3-4,9H,2H2,1H3,(H,10,11);1-5H,7H2;4-5H,1-3H2
InChIKeyKIMREGWNLVLDJH-UHFFFAOYSA-N
XLogP8.32
TPSA257.16 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.05
LogP ≤ 58.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate (CID 163710148) is aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)Nc2ccccc2)n1CC1CC1.CCOC(=O)c1ccc(C(=O)O)[nH]1.Nc1ccccc1.OCC1CC1.
What is the InChIKey of aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is KIMREGWNLVLDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.C14H14N2O3.C8H9NO4.C6H7N.C4H8O/c1-2-23-18(22)16-11-10-15(20(16)12-13-8-9-13)17(21)19-14-6-4-3-5-7-14;1-2-19-14(18)12-9-8-11(16-12)13(17)15-10-6-4-3-5-7-10;1-2-13-8(12)6-4-3-5(9-6)7(10)11;7-6-4-2-1-3-5-6;5-3-4-1-2-4/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,19,21);3-9,16H,2H2,1H3,(H,15,17);3-4,9H,2H2,1H3,(H,10,11);1-5H,7H2;4-5H,1-3H2.
What are the key properties of aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate?
aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 919.05 g/mol, XLogP of 8.32, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).