4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide

C29H24ClN5O3 — CID 46240823

IUPAC4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(N)cc3)ccc2n1
InChIInChI=1S/C29H24ClN5O3/c1-16-3-2-4-21-24(36)11-23-27(26(16)21)18(12-30)13-35(23)29(38)22-15-34-14-20(9-10-25(34)33-22)32-28(37)17-5-7-19(31)8-6-17/h2-11,14-15,18,36H,12-13,31H2,1H3,(H,32,37)/t18-/m1/s1
InChIKeyADQITBSCEBLSPR-GOSISDBHSA-N
MW526.00 g/mol
LogP5.32
Rot. Bonds4

About 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide

4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide (PubChem CID 46240823) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide
PubChem CID46240823
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC Name4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(N)cc3)ccc2n1
InChIInChI=1S/C29H24ClN5O3/c1-16-3-2-4-21-24(36)11-23-27(26(16)21)18(12-30)13-35(23)29(38)22-15-34-14-20(9-10-25(34)33-22)32-28(37)17-5-7-19(31)8-6-17/h2-11,14-15,18,36H,12-13,31H2,1H3,(H,32,37)/t18-/m1/s1
InChIKeyADQITBSCEBLSPR-GOSISDBHSA-N
XLogP5.32
TPSA112.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide?
The IUPAC name of 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide (CID 46240823) is 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide.
What is the SMILES notation for 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide?
The canonical SMILES for 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(N)cc3)ccc2n1.
What is the InChIKey of 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide?
The InChIKey is ADQITBSCEBLSPR-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c1-16-3-2-4-21-24(36)11-23-27(26(16)21)18(12-30)13-35(23)29(38)22-15-34-14-20(9-10-25(34)33-22)32-28(37)17-5-7-19(31)8-6-17/h2-11,14-15,18,36H,12-13,31H2,1H3,(H,32,37)/t18-/m1/s1.
What are the key properties of 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide?
4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide has a molecular weight of 526.00 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 46240823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).