N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide

C26H25ClN4O3 — CID 138911394

IUPACN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c1
InChIInChI=1S/C26H25ClN4O3/c1-30(2)14-24(33)28-17-8-7-15-9-21(29-20(15)10-17)26(34)31-13-16(12-27)25-19-6-4-3-5-18(19)23(32)11-22(25)31/h3-11,16,29,32H,12-14H2,1-2H3,(H,28,33)/t16-/m1/s1
InChIKeyKIRMXYXWPGUZLM-MRXNPFEDSA-N
MW476.96 g/mol
LogP4.51
Rot. Bonds5

About N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide (PubChem CID 138911394) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
PubChem CID138911394
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c1
InChIInChI=1S/C26H25ClN4O3/c1-30(2)14-24(33)28-17-8-7-15-9-21(29-20(15)10-17)26(34)31-13-16(12-27)25-19-6-4-3-5-18(19)23(32)11-22(25)31/h3-11,16,29,32H,12-14H2,1-2H3,(H,28,33)/t16-/m1/s1
InChIKeyKIRMXYXWPGUZLM-MRXNPFEDSA-N
XLogP4.51
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.51
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 N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide (CID 138911394) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1ccc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c1.
What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide?
The InChIKey is KIRMXYXWPGUZLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-30(2)14-24(33)28-17-8-7-15-9-21(29-20(15)10-17)26(34)31-13-16(12-27)25-19-6-4-3-5-18(19)23(32)11-22(25)31/h3-11,16,29,32H,12-14H2,1-2H3,(H,28,33)/t16-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide?
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide has a molecular weight of 476.96 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 138911394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).