N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide

C30H23BrClN5O — CID 71205253

IUPACN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C30H23BrClN5O/c31-24-12-14-37-28(16-27(36-29(24)37)23-3-1-2-4-25(23)32)34-17-19-5-7-20(8-6-19)18-35-30(38)22-9-10-26-21(15-22)11-13-33-26/h1-16,33-34H,17-18H2,(H,35,38)
InChIKeyGWSFFKSZHNWCQU-UHFFFAOYSA-N
MW584.91 g/mol
LogP7.44
Rot. Bonds7

About N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide (PubChem CID 71205253) has the molecular formula C30H23BrClN5O and a molecular weight of 584.91 g/mol. Its IUPAC name is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide
PubChem CID71205253
Molecular FormulaC30H23BrClN5O
Molecular Weight584.91 g/mol
Exact Mass583.08
IUPAC NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C30H23BrClN5O/c31-24-12-14-37-28(16-27(36-29(24)37)23-3-1-2-4-25(23)32)34-17-19-5-7-20(8-6-19)18-35-30(38)22-9-10-26-21(15-22)11-13-33-26/h1-16,33-34H,17-18H2,(H,35,38)
InChIKeyGWSFFKSZHNWCQU-UHFFFAOYSA-N
XLogP7.44
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.91
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
CID 71205302
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide
CID 71205246
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide
CID 71205283
trans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 71205256
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
CID 21068313
N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63718652
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
CID 89055259
CID 89055259
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 21066212
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide?
The IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide (CID 71205253) is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccc2[nH]ccc2c1.
What is the InChIKey of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide?
The InChIKey is GWSFFKSZHNWCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrClN5O/c31-24-12-14-37-28(16-27(36-29(24)37)23-3-1-2-4-25(23)32)34-17-19-5-7-20(8-6-19)18-35-30(38)22-9-10-26-21(15-22)11-13-33-26/h1-16,33-34H,17-18H2,(H,35,38).
What are the key properties of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide?
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide has a molecular weight of 584.91 g/mol, XLogP of 7.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 71205253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).