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

C37H32ClN5O4 — CID 10675696

IUPAC9H-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
SMILESCC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)OCC2c4ccccc4-c4ccccc42)c2ccccc32)n(C)n1
InChIInChI=1S/C37H32ClN5O4/c1-22(44)39-34-17-24(42(2)41-34)15-16-35(45)43-20-23(19-38)36-30-14-8-7-13-29(30)32(18-33(36)43)40-37(46)47-21-31-27-11-5-3-9-25(27)26-10-4-6-12-28(26)31/h3-18,23,31H,19-21H2,1-2H3,(H,40,46)(H,39,41,44)/b16-15+
InChIKeyKZLUTMMQBBOXNX-FOCLMDBBSA-N
MW646.15 g/mol
LogP7.28
Rot. Bonds7

About 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

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 (PubChem CID 10675696) has the molecular formula C37H32ClN5O4 and a molecular weight of 646.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID10675696
Molecular FormulaC37H32ClN5O4
Molecular Weight646.15 g/mol
Exact Mass645.21
IUPAC Name9H-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
SMILESCC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)OCC2c4ccccc4-c4ccccc42)c2ccccc32)n(C)n1
InChIInChI=1S/C37H32ClN5O4/c1-22(44)39-34-17-24(42(2)41-34)15-16-35(45)43-20-23(19-38)36-30-14-8-7-13-29(30)32(18-33(36)43)40-37(46)47-21-31-27-11-5-3-9-25(27)26-10-4-6-12-28(26)31/h3-18,23,31H,19-21H2,1-2H3,(H,40,46)(H,39,41,44)/b16-15+
InChIKeyKZLUTMMQBBOXNX-FOCLMDBBSA-N
XLogP7.28
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.15
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 11800106
3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 138457684
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate
CID 118254401
tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 130458386
tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129635
[(2S,3R,4S,5S,6R)-3-acetyloxy-2-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-6-ethyl-5-methyloxan-4-yl] acetate;tert-butyl (1S)-1-(chloromethyl)-5-[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carboxylate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoic acid
CID 164982255
[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid
CID 164952156
chloromethane;2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-methylamino]-1-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)ethanone;9H-fluoren-9-ylmethyl formate
CID 144891922
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
[(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
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)OCC2c4ccccc4-c4ccccc42)c2ccccc32)n(C)n1.
What is the InChIKey of 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?
The InChIKey is KZLUTMMQBBOXNX-FOCLMDBBSA-N. The full InChI is InChI=1S/C37H32ClN5O4/c1-22(44)39-34-17-24(42(2)41-34)15-16-35(45)43-20-23(19-38)36-30-14-8-7-13-29(30)32(18-33(36)43)40-37(46)47-21-31-27-11-5-3-9-25(27)26-10-4-6-12-28(26)31/h3-18,23,31H,19-21H2,1-2H3,(H,40,46)(H,39,41,44)/b16-15+.
What are the key properties of 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?
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 has a molecular weight of 646.15 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10675696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).