[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

C29H30N4O2S — CID 87296539

IUPAC[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CN3CCN(C=CCc4ccccc4)CC3)cc2c1Sc1ccccc1
InChIInChI=1S/C29H30N4O2S/c30-29(34)35-28-27(36-24-11-5-2-6-12-24)25-20-23(13-14-26(25)31-28)21-33-18-16-32(17-19-33)15-7-10-22-8-3-1-4-9-22/h1-9,11-15,20,31H,10,16-19,21H2,(H2,30,34)
InChIKeyPILKWJSMAGJMDY-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.65
Rot. Bonds8

About [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (PubChem CID 87296539) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
PubChem CID87296539
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CN3CCN(C=CCc4ccccc4)CC3)cc2c1Sc1ccccc1
InChIInChI=1S/C29H30N4O2S/c30-29(34)35-28-27(36-24-11-5-2-6-12-24)25-20-23(13-14-26(25)31-28)21-33-18-16-32(17-19-33)15-7-10-22-8-3-1-4-9-22/h1-9,11-15,20,31H,10,16-19,21H2,(H2,30,34)
InChIKeyPILKWJSMAGJMDY-UHFFFAOYSA-N
XLogP5.65
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174622
[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate
CID 67175649
5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756822
[6-[[(2-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174571
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid
CID 25002817
5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11654110
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid
CID 25003904
phenyl-[3-[3-(4-phenylpiperazin-1-yl)prop-2-enyl]phenyl]methanone
CID 173449630
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid
CID 25006733
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
CID 113204222

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The IUPAC name of [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (CID 87296539) is [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.
What is the SMILES notation for [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The canonical SMILES for [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is NC(=O)Oc1[nH]c2ccc(CN3CCN(C=CCc4ccccc4)CC3)cc2c1Sc1ccccc1.
What is the InChIKey of [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The InChIKey is PILKWJSMAGJMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c30-29(34)35-28-27(36-24-11-5-2-6-12-24)25-20-23(13-14-26(25)31-28)21-33-18-16-32(17-19-33)15-7-10-22-8-3-1-4-9-22/h1-9,11-15,20,31H,10,16-19,21H2,(H2,30,34).
What are the key properties of [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate has a molecular weight of 498.65 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is sourced from PubChem (CID 87296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).