[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate

C18H18ClNO3 — CID 157260371

IUPAC[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
SMILESCC(=O)Cc1ccc2c(OC(C)=O)cc3c(c2c1)[C@H](CCl)CN3
InChIInChI=1S/C18H18ClNO3/c1-10(21)5-12-3-4-14-15(6-12)18-13(8-19)9-20-16(18)7-17(14)23-11(2)22/h3-4,6-7,13,20H,5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyDLHKCZOYZFALFY-CYBMUJFWSA-N
MW331.80 g/mol
LogP3.64
Rot. Bonds4

About [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate

[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate (PubChem CID 157260371) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
PubChem CID157260371
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
SMILESCC(=O)Cc1ccc2c(OC(C)=O)cc3c(c2c1)[C@H](CCl)CN3
InChIInChI=1S/C18H18ClNO3/c1-10(21)5-12-3-4-14-15(6-12)18-13(8-19)9-20-16(18)7-17(14)23-11(2)22/h3-4,6-7,13,20H,5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyDLHKCZOYZFALFY-CYBMUJFWSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
CID 122529735
[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride
CID 118254331
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 145156539
[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 157300450
2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid
CID 150726063
[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 158467285
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 118268124
7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride
CID 162147997
[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261679
[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate?
The IUPAC name of [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate (CID 157260371) is [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate?
The canonical SMILES for [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate is CC(=O)Cc1ccc2c(OC(C)=O)cc3c(c2c1)[C@H](CCl)CN3.
What is the InChIKey of [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate?
The InChIKey is DLHKCZOYZFALFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-10(21)5-12-3-4-14-15(6-12)18-13(8-19)9-20-16(18)7-17(14)23-11(2)22/h3-4,6-7,13,20H,5,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate?
[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate has a molecular weight of 331.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate is sourced from PubChem (CID 157260371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).