2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

C26H20ClN5O3 — CID 10648613

IUPAC2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
SMILESN#Cc1ccc2c(O)cc3c(c2c1)[C@@H](CCl)CN3C(=O)c1cc2c3c(ccc2[nH]1)N(C(N)=O)CC3
InChIInChI=1S/C26H20ClN5O3/c27-10-14-12-32(22-9-23(33)16-2-1-13(11-28)7-18(16)24(14)22)25(34)20-8-17-15-5-6-31(26(29)35)21(15)4-3-19(17)30-20/h1-4,7-9,14,30,33H,5-6,10,12H2,(H2,29,35)/t14-/m0/s1
InChIKeyMWQUPQUJYTWWJV-AWEZNQCLSA-N
MW485.93 g/mol
LogP4.32
Rot. Bonds2

About 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide (PubChem CID 10648613) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
PubChem CID10648613
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
SMILESN#Cc1ccc2c(O)cc3c(c2c1)[C@@H](CCl)CN3C(=O)c1cc2c3c(ccc2[nH]1)N(C(N)=O)CC3
InChIInChI=1S/C26H20ClN5O3/c27-10-14-12-32(22-9-23(33)16-2-1-13(11-28)7-18(16)24(14)22)25(34)20-8-17-15-5-6-31(26(29)35)21(15)4-3-19(17)30-20/h1-4,7-9,14,30,33H,5-6,10,12H2,(H2,29,35)/t14-/m0/s1
InChIKeyMWQUPQUJYTWWJV-AWEZNQCLSA-N
XLogP4.32
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?
The IUPAC name of 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide (CID 10648613) is 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?
The canonical SMILES for 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide is N#Cc1ccc2c(O)cc3c(c2c1)[C@@H](CCl)CN3C(=O)c1cc2c3c(ccc2[nH]1)N(C(N)=O)CC3.
What is the InChIKey of 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?
The InChIKey is MWQUPQUJYTWWJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H20ClN5O3/c27-10-14-12-32(22-9-23(33)16-2-1-13(11-28)7-18(16)24(14)22)25(34)20-8-17-15-5-6-31(26(29)35)21(15)4-3-19(17)30-20/h1-4,7-9,14,30,33H,5-6,10,12H2,(H2,29,35)/t14-/m0/s1.
What are the key properties of 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?
2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide has a molecular weight of 485.93 g/mol, XLogP of 4.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide is sourced from PubChem (CID 10648613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).