[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone

C26H26ClN3O3 — CID 130351601

IUPAC[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESCNCCOc1ccc2[nH]c(C(=O)N3C[C@@H](C(C)Cl)c4c3cc(O)c3ccccc43)cc2c1
InChIInChI=1S/C26H26ClN3O3/c1-15(27)20-14-30(23-13-24(31)18-5-3-4-6-19(18)25(20)23)26(32)22-12-16-11-17(33-10-9-28-2)7-8-21(16)29-22/h3-8,11-13,15,20,28-29,31H,9-10,14H2,1-2H3/t15?,20-/m0/s1
InChIKeyWXEQJKWKFRNUNG-MBABXSBOSA-N
MW463.97 g/mol
LogP5.00
Rot. Bonds6

About [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone

[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone (PubChem CID 130351601) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone
PubChem CID130351601
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESCNCCOc1ccc2[nH]c(C(=O)N3C[C@@H](C(C)Cl)c4c3cc(O)c3ccccc43)cc2c1
InChIInChI=1S/C26H26ClN3O3/c1-15(27)20-14-30(23-13-24(31)18-5-3-4-6-19(18)25(20)23)26(32)22-12-16-11-17(33-10-9-28-2)7-8-21(16)29-22/h3-8,11-13,15,20,28-29,31H,9-10,14H2,1-2H3/t15?,20-/m0/s1
InChIKeyWXEQJKWKFRNUNG-MBABXSBOSA-N
XLogP5.00
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate
CID 149026326
[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 16720287
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 58860866
N-[2-[1-(1-chloroethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 10212259
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 121382248
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 71170206
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone?
The IUPAC name of [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone (CID 130351601) is [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone?
The canonical SMILES for [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone is CNCCOc1ccc2[nH]c(C(=O)N3C[C@@H](C(C)Cl)c4c3cc(O)c3ccccc43)cc2c1.
What is the InChIKey of [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone?
The InChIKey is WXEQJKWKFRNUNG-MBABXSBOSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-15(27)20-14-30(23-13-24(31)18-5-3-4-6-19(18)25(20)23)26(32)22-12-16-11-17(33-10-9-28-2)7-8-21(16)29-22/h3-8,11-13,15,20,28-29,31H,9-10,14H2,1-2H3/t15?,20-/m0/s1.
What are the key properties of [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone?
[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone has a molecular weight of 463.97 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 130351601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).