[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone

C27H28ClN3O3 — CID 76720673

IUPAC[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1
InChIInChI=1S/C27H28ClN3O3/c1-16-5-4-6-20-24(32)13-23-26(25(16)20)18(14-28)15-31(23)27(33)22-12-17-11-19(7-8-21(17)29-22)34-10-9-30(2)3/h4-8,11-13,18,29,32H,9-10,14-15H2,1-3H3
InChIKeyCYFIWAFPCPMNBE-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.26
Rot. Bonds6

About [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone

[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone (PubChem CID 76720673) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
PubChem CID76720673
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1
InChIInChI=1S/C27H28ClN3O3/c1-16-5-4-6-20-24(32)13-23-26(25(16)20)18(14-28)15-31(23)27(33)22-12-17-11-19(7-8-21(17)29-22)34-10-9-30(2)3/h4-8,11-13,18,29,32H,9-10,14-15H2,1-3H3
InChIKeyCYFIWAFPCPMNBE-UHFFFAOYSA-N
XLogP5.26
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
CID 76778791
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
CID 165071220
[(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
CID 178093845
1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone
CID 134285525
1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
CID 11548090
2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
CID 58408607
[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane
CID 177228795
1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone
CID 134285508
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
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
CID 59303208
CID 59303208

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The IUPAC name of [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone (CID 76720673) is [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone.
What is the SMILES notation for [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The canonical SMILES for [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone is Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1.
What is the InChIKey of [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The InChIKey is CYFIWAFPCPMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-16-5-4-6-20-24(32)13-23-26(25(16)20)18(14-28)15-31(23)27(33)22-12-17-11-19(7-8-21(17)29-22)34-10-9-30(2)3/h4-8,11-13,18,29,32H,9-10,14-15H2,1-3H3.
What are the key properties of [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone has a molecular weight of 477.99 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 76720673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).