N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine

C34H31FN4O2S — CID 155635068

IUPACN-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
SMILESCc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CC2)cc1
InChIInChI=1S/C34H31FN4O2S/c1-23-7-5-6-10-28(23)34-33(35)32-29-21-37-39(42(40,41)27-8-3-2-4-9-27)30(29)17-18-31(32)38(34)22-25-13-11-24(12-14-25)19-20-36-26-15-16-26/h2-14,17-18,21,26,36H,15-16,19-20,22H2,1H3
InChIKeyHMBCWYSSWMGXFL-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.69
Rot. Bonds9

About N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine

N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine (PubChem CID 155635068) has the molecular formula C34H31FN4O2S and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
PubChem CID155635068
Molecular FormulaC34H31FN4O2S
Molecular Weight578.71 g/mol
Exact Mass578.22
IUPAC NameN-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
SMILESCc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CC2)cc1
InChIInChI=1S/C34H31FN4O2S/c1-23-7-5-6-10-28(23)34-33(35)32-29-21-37-39(42(40,41)27-8-3-2-4-9-27)30(29)17-18-31(32)38(34)22-25-13-11-24(12-14-25)19-20-36-26-15-16-26/h2-14,17-18,21,26,36H,15-16,19-20,22H2,1H3
InChIKeyHMBCWYSSWMGXFL-UHFFFAOYSA-N
XLogP6.69
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
CID 155635039
tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
CID 163283683
1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
CID 139331404
3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine
CID 142624971
N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine
CID 155635134
1-(benzenesulfonyl)-4-[[(2R)-pyrrolidin-2-yl]methoxy]indazole
CID 90999914
1-(benzenesulfonyl)indazol-4-amine
CID 88992667
N-[2-[4-[(2-methylphenoxy)methyl]phenyl]ethyl]cyclopropanamine
CID 105350594
4-[2-(cyclopropylamino)ethyl]-N-pentan-2-ylbenzenesulfonamide
CID 106046169
4-[2-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]ethyl]benzenesulfonamide
CID 131898978
N-[2-[4-[(2-ethylmorpholin-4-yl)methyl]phenyl]ethyl]cyclopropanamine
CID 105347010
N-[2-(4-ethylphenyl)ethyl]cyclopropanamine
CID 62550255

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine (CID 155635068) is N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine is Cc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CC2)cc1.
What is the InChIKey of N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
The InChIKey is HMBCWYSSWMGXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O2S/c1-23-7-5-6-10-28(23)34-33(35)32-29-21-37-39(42(40,41)27-8-3-2-4-9-27)30(29)17-18-31(32)38(34)22-25-13-11-24(12-14-25)19-20-36-26-15-16-26/h2-14,17-18,21,26,36H,15-16,19-20,22H2,1H3.
What are the key properties of N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine has a molecular weight of 578.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine is sourced from PubChem (CID 155635068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).