tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate

C39H40ClFN4O2 — CID 164941733

IUPACtert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H40ClFN4O2/c1-27-11-8-9-14-31(27)37-36(40)35-32-25-42-45(30-12-6-5-7-13-30)33(32)19-20-34(35)44(37)26-29-17-15-28(16-18-29)21-24-43(23-10-22-41)38(46)47-39(2,3)4/h5-9,11-20,25H,10,21-24,26H2,1-4H3
InChIKeySWXKHSWKCHTYGX-UHFFFAOYSA-N
MW651.23 g/mol
LogP9.80
Rot. Bonds10

About tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 164941733) has the molecular formula C39H40ClFN4O2 and a molecular weight of 651.23 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID164941733
Molecular FormulaC39H40ClFN4O2
Molecular Weight651.23 g/mol
Exact Mass650.28
IUPAC Nametert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H40ClFN4O2/c1-27-11-8-9-14-31(27)37-36(40)35-32-25-42-45(30-12-6-5-7-13-30)33(32)19-20-34(35)44(37)26-29-17-15-28(16-18-29)21-24-43(23-10-22-41)38(46)47-39(2,3)4/h5-9,11-20,25H,10,21-24,26H2,1-4H3
InChIKeySWXKHSWKCHTYGX-UHFFFAOYSA-N
XLogP9.80
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.23
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinoline
CID 69256412
Tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
CID 122583827
tert-butyl 3-(7-chloro-6-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 145756138
Tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146521976
Tert-butyl 5-(4-fluoro-3-methylphenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146521977
Tert-butyl 7-ethenyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146521979
N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
CID 155589973
N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine
CID 155589980
tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
CID 155589983
tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
CID 155589984
tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
CID 155589986
N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine
CID 155589991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 164941733) is tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is SWXKHSWKCHTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN4O2/c1-27-11-8-9-14-31(27)37-36(40)35-32-25-42-45(30-12-6-5-7-13-30)33(32)19-20-34(35)44(37)26-29-17-15-28(16-18-29)21-24-43(23-10-22-41)38(46)47-39(2,3)4/h5-9,11-20,25H,10,21-24,26H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 651.23 g/mol, XLogP of 9.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 164941733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).