tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate

C29H30ClN3O4 — CID 11800106

IUPACtert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)OC(C)(C)C)c2ccccc32)cc1
InChIInChI=1S/C29H30ClN3O4/c1-18(34)31-21-12-9-19(10-13-21)11-14-26(35)33-17-20(16-30)27-23-8-6-5-7-22(23)24(15-25(27)33)32-28(36)37-29(2,3)4/h5-15,20H,16-17H2,1-4H3,(H,31,34)(H,32,36)/b14-11+
InChIKeyKDQBDQQXIKIEHH-SDNWHVSQSA-N
MW520.03 g/mol
LogP6.53
Rot. Bonds5

About tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate

tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate (PubChem CID 11800106) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
PubChem CID11800106
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Nametert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)OC(C)(C)C)c2ccccc32)cc1
InChIInChI=1S/C29H30ClN3O4/c1-18(34)31-21-12-9-19(10-13-21)11-14-26(35)33-17-20(16-30)27-23-8-6-5-7-22(23)24(15-25(27)33)32-28(36)37-29(2,3)4/h5-15,20H,16-17H2,1-4H3,(H,31,34)(H,32,36)/b14-11+
InChIKeyKDQBDQQXIKIEHH-SDNWHVSQSA-N
XLogP6.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[(E)-3-(3-acetamido-1-methylpyrazol-5-yl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 10675696
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129635
CID 123160933
CID 123160933
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 101150033
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
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-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate
CID 101150065
[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 129273479
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamic acid
CID 118129618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate (CID 11800106) is tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate is CC(=O)Nc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)OC(C)(C)C)c2ccccc32)cc1.
What is the InChIKey of tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
The InChIKey is KDQBDQQXIKIEHH-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-18(34)31-21-12-9-19(10-13-21)11-14-26(35)33-17-20(16-30)27-23-8-6-5-7-22(23)24(15-25(27)33)32-28(36)37-29(2,3)4/h5-15,20H,16-17H2,1-4H3,(H,31,34)(H,32,36)/b14-11+.
What are the key properties of tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate has a molecular weight of 520.03 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate is sourced from PubChem (CID 11800106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).