[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate

C41H37ClN6O5 — CID 3034013

IUPAC[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc5ccccc5)c5[nH]cc(C)c65)cc4c3)oc2c1
InChIInChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1
InChIKeyBBZDXMBRAFTCAA-AREMUKBSSA-N
MW729.24 g/mol
LogP9.40
Rot. Bonds9

About [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate

[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate (PubChem CID 3034013) has the molecular formula C41H37ClN6O5 and a molecular weight of 729.24 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate
PubChem CID3034013
Molecular FormulaC41H37ClN6O5
Molecular Weight729.24 g/mol
Exact Mass728.25
IUPAC Name[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc5ccccc5)c5[nH]cc(C)c65)cc4c3)oc2c1
InChIInChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1
InChIKeyBBZDXMBRAFTCAA-AREMUKBSSA-N
XLogP9.40
TPSA135.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate?
The IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate (CID 3034013) is [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate.
What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate?
The canonical SMILES for [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate is CCN(CC)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc5ccccc5)c5[nH]cc(C)c65)cc4c3)oc2c1.
What is the InChIKey of [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate?
The InChIKey is BBZDXMBRAFTCAA-AREMUKBSSA-N. The full InChI is InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1.
What are the key properties of [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate?
[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate has a molecular weight of 729.24 g/mol, XLogP of 9.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate is sourced from PubChem (CID 3034013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).