[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C29H32N2O5 — CID 170391443

IUPAC[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCCCC[C@@H]1CN(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)c2cc(OC)c3ccccc3c21
InChIInChI=1S/C29H32N2O5/c1-6-7-10-17-16-31(22-15-23(33-2)19-11-8-9-12-20(19)25(17)22)29(32)21-13-18-14-24(34-3)27(35-4)28(36-5)26(18)30-21/h8-9,11-15,17,30H,6-7,10,16H2,1-5H3/t17-/m1/s1
InChIKeySTMIBHKRLMWASN-QGZVFWFLSA-N
MW488.58 g/mol
LogP6.29
Rot. Bonds8

About [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 170391443) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
PubChem CID170391443
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCCCC[C@@H]1CN(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)c2cc(OC)c3ccccc3c21
InChIInChI=1S/C29H32N2O5/c1-6-7-10-17-16-31(22-15-23(33-2)19-11-8-9-12-20(19)25(17)22)29(32)21-13-18-14-24(34-3)27(35-4)28(36-5)26(18)30-21/h8-9,11-15,17,30H,6-7,10,16H2,1-5H3/t17-/m1/s1
InChIKeySTMIBHKRLMWASN-QGZVFWFLSA-N
XLogP6.29
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
CID 21030644
CID 21030644
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
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
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
[(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
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
[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
[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10746552
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-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 170391443) is [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is CCCC[C@@H]1CN(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)c2cc(OC)c3ccccc3c21.
What is the InChIKey of [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The InChIKey is STMIBHKRLMWASN-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-6-7-10-17-16-31(22-15-23(33-2)19-11-8-9-12-20(19)25(17)22)29(32)21-13-18-14-24(34-3)27(35-4)28(36-5)26(18)30-21/h8-9,11-15,17,30H,6-7,10,16H2,1-5H3/t17-/m1/s1.
What are the key properties of [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 488.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 170391443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).