[(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate

C40H48ClN5O7 — CID 175639572

IUPAC[(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(CCC(=O)N3CCN(C)CC3)C3CCCCC3)c3ccccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C40H48ClN5O7/c1-43-16-18-44(19-17-43)34(47)14-15-45(27-10-6-5-7-11-27)40(49)53-32-22-31-35(29-13-9-8-12-28(29)32)26(23-41)24-46(31)39(48)30-20-25-21-33(50-2)37(51-3)38(52-4)36(25)42-30/h8-9,12-13,20-22,26-27,42H,5-7,10-11,14-19,23-24H2,1-4H3/t26-/m1/s1
InChIKeyDAZQCDISDIDHCJ-AREMUKBSSA-N
MW746.31 g/mol
LogP6.63
Rot. Bonds10

About [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate

[(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate (PubChem CID 175639572) has the molecular formula C40H48ClN5O7 and a molecular weight of 746.31 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
PubChem CID175639572
Molecular FormulaC40H48ClN5O7
Molecular Weight746.31 g/mol
Exact Mass745.32
IUPAC Name[(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(CCC(=O)N3CCN(C)CC3)C3CCCCC3)c3ccccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C40H48ClN5O7/c1-43-16-18-44(19-17-43)34(47)14-15-45(27-10-6-5-7-11-27)40(49)53-32-22-31-35(29-13-9-8-12-28(29)32)26(23-41)24-46(31)39(48)30-20-25-21-33(50-2)37(51-3)38(52-4)36(25)42-30/h8-9,12-13,20-22,26-27,42H,5-7,10-11,14-19,23-24H2,1-4H3/t26-/m1/s1
InChIKeyDAZQCDISDIDHCJ-AREMUKBSSA-N
XLogP6.63
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.31
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate with MolForge

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Related Compounds

[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
CID 21030644
CID 21030644
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 176910540
methyl (8S)-8-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 138716542
N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate
CID 71431350
[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10305945
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59314514
methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate
CID 123896514

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate (CID 175639572) is [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate is COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(CCC(=O)N3CCN(C)CC3)C3CCCCC3)c3ccccc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The InChIKey is DAZQCDISDIDHCJ-AREMUKBSSA-N. The full InChI is InChI=1S/C40H48ClN5O7/c1-43-16-18-44(19-17-43)34(47)14-15-45(27-10-6-5-7-11-27)40(49)53-32-22-31-35(29-13-9-8-12-28(29)32)26(23-41)24-46(31)39(48)30-20-25-21-33(50-2)37(51-3)38(52-4)36(25)42-30/h8-9,12-13,20-22,26-27,42H,5-7,10-11,14-19,23-24H2,1-4H3/t26-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
[(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate has a molecular weight of 746.31 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] N-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 175639572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).