5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C33H26ClN5O4 — CID 10973996

IUPAC5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C33H26ClN5O4/c1-17(40)35-21-6-8-25-18(10-21)12-27(37-25)32(42)36-22-7-9-26-19(11-22)13-28(38-26)33(43)39-16-20(15-34)31-24-5-3-2-4-23(24)30(41)14-29(31)39/h2-14,20,37-38,41H,15-16H2,1H3,(H,35,40)(H,36,42)/t20-/m1/s1
InChIKeyBIIZHPQOVMNVIQ-HXUWFJFHSA-N
MW592.06 g/mol
LogP6.70
Rot. Bonds5

About 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 10973996) has the molecular formula C33H26ClN5O4 and a molecular weight of 592.06 g/mol. Its IUPAC name is 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
PubChem CID10973996
Molecular FormulaC33H26ClN5O4
Molecular Weight592.06 g/mol
Exact Mass591.17
IUPAC Name5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C33H26ClN5O4/c1-17(40)35-21-6-8-25-18(10-21)12-27(37-25)32(42)36-22-7-9-26-19(11-22)13-28(38-26)33(43)39-16-20(15-34)31-24-5-3-2-4-23(24)30(41)14-29(31)39/h2-14,20,37-38,41H,15-16H2,1H3,(H,35,40)(H,36,42)/t20-/m1/s1
InChIKeyBIIZHPQOVMNVIQ-HXUWFJFHSA-N
XLogP6.70
TPSA130.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.06
LogP ≤ 56.70
H-Bond Donors ≤ 55
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 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 10973996) is 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is CC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1.
What is the InChIKey of 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is BIIZHPQOVMNVIQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H26ClN5O4/c1-17(40)35-21-6-8-25-18(10-21)12-27(37-25)32(42)36-22-7-9-26-19(11-22)13-28(38-26)33(43)39-16-20(15-34)31-24-5-3-2-4-23(24)30(41)14-29(31)39/h2-14,20,37-38,41H,15-16H2,1H3,(H,35,40)(H,36,42)/t20-/m1/s1.
What are the key properties of 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 592.06 g/mol, XLogP of 6.70, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10973996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).