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

C33H25ClN4O5 — CID 10875671

IUPAC5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
SMILESCC(=O)Nc1ccc2oc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C33H25ClN4O5/c1-17(39)35-21-7-9-29-19(11-21)13-30(43-29)32(41)36-22-6-8-25-18(10-22)12-26(37-25)33(42)38-16-20(15-34)31-24-5-3-2-4-23(24)28(40)14-27(31)38/h2-14,20,37,40H,15-16H2,1H3,(H,35,39)(H,36,41)/t20-/m1/s1
InChIKeySDZKFTGHHAHELU-HXUWFJFHSA-N
MW593.04 g/mol
LogP6.97
Rot. Bonds5

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

5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 10875671) has the molecular formula C33H25ClN4O5 and a molecular weight of 593.04 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]-1-benzofuran-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]-1-benzofuran-2-carboxamide
PubChem CID10875671
Molecular FormulaC33H25ClN4O5
Molecular Weight593.04 g/mol
Exact Mass592.15
IUPAC Name5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
SMILESCC(=O)Nc1ccc2oc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C33H25ClN4O5/c1-17(39)35-21-7-9-29-19(11-21)13-30(43-29)32(41)36-22-6-8-25-18(10-22)12-26(37-25)33(42)38-16-20(15-34)31-24-5-3-2-4-23(24)28(40)14-27(31)38/h2-14,20,37,40H,15-16H2,1H3,(H,35,39)(H,36,41)/t20-/m1/s1
InChIKeySDZKFTGHHAHELU-HXUWFJFHSA-N
XLogP6.97
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]-1-benzofuran-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]-1-benzofuran-2-carboxamide (CID 10875671) is 5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-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]-1-benzofuran-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]-1-benzofuran-2-carboxamide is CC(=O)Nc1ccc2oc(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]-1-benzofuran-2-carboxamide?
The InChIKey is SDZKFTGHHAHELU-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H25ClN4O5/c1-17(39)35-21-7-9-29-19(11-21)13-30(43-29)32(41)36-22-6-8-25-18(10-22)12-26(37-25)33(42)38-16-20(15-34)31-24-5-3-2-4-23(24)28(40)14-27(31)38/h2-14,20,37,40H,15-16H2,1H3,(H,35,39)(H,36,41)/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]-1-benzofuran-2-carboxamide?
5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 593.04 g/mol, XLogP of 6.97, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10875671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).