1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone

C38H39BrN2O — CID 141063112

IUPAC1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
SMILESCCCCCc1cn(-c2ccc3cc(-c4c(CCCCC)c5ccccc5n4C(C)=O)ccc3c2Br)c2ccccc12
InChIInChI=1S/C38H39BrN2O/c1-4-6-8-14-29-25-40(34-18-12-10-15-30(29)34)36-23-21-27-24-28(20-22-31(27)37(36)39)38-33(17-9-7-5-2)32-16-11-13-19-35(32)41(38)26(3)42/h10-13,15-16,18-25H,4-9,14,17H2,1-3H3
InChIKeyRVQOBFWCRNOXGZ-UHFFFAOYSA-N
MW619.65 g/mol
LogP11.29
Rot. Bonds10

About 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone

1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone (PubChem CID 141063112) has the molecular formula C38H39BrN2O and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
PubChem CID141063112
Molecular FormulaC38H39BrN2O
Molecular Weight619.65 g/mol
Exact Mass618.22
IUPAC Name1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
SMILESCCCCCc1cn(-c2ccc3cc(-c4c(CCCCC)c5ccccc5n4C(C)=O)ccc3c2Br)c2ccccc12
InChIInChI=1S/C38H39BrN2O/c1-4-6-8-14-29-25-40(34-18-12-10-15-30(29)34)36-23-21-27-24-28(20-22-31(27)37(36)39)38-33(17-9-7-5-2)32-16-11-13-19-35(32)41(38)26(3)42/h10-13,15-16,18-25H,4-9,14,17H2,1-3H3
InChIKeyRVQOBFWCRNOXGZ-UHFFFAOYSA-N
XLogP11.29
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139060494
9,21-Dimethyl-9,21-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,22]tetracosa-1(17),2(10),3,5,7,11,13,15,18(22),19,23-undecaene
CID 146408812
N-fluoro-N-[4-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]phenyl]acetamide
CID 174540037
1-(6-Bromo-9-ethyl-1,2-diphenylpyrrolo[3,2-b]carbazol-3-yl)ethanone
CID 102336520
5,11-Dimethyl-6-(1-methylindol-3-yl)benzo[b]carbazole
CID 155937300
1-(3-Phenyl-1h-benzo[f]indol-1-yl)ethan-1-one
CID 172432499
9-Bromo-2,5,6,11-tetramethylpyrido[4,3-b]carbazol-2-ium
CID 53379395
1-[(3-Bromophenyl)methyl]-6-[1-[(3-bromophenyl)methyl]indol-6-yl]indole
CID 56851717
5,7,19-Trimethyl-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58410650
5,17-Dimethyl-6-tetradecyl-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410677
6,18-Dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410691
6,18-Dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410715

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
The IUPAC name of 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone (CID 141063112) is 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
The canonical SMILES for 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone is CCCCCc1cn(-c2ccc3cc(-c4c(CCCCC)c5ccccc5n4C(C)=O)ccc3c2Br)c2ccccc12.
What is the InChIKey of 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
The InChIKey is RVQOBFWCRNOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39BrN2O/c1-4-6-8-14-29-25-40(34-18-12-10-15-30(29)34)36-23-21-27-24-28(20-22-31(27)37(36)39)38-33(17-9-7-5-2)32-16-11-13-19-35(32)41(38)26(3)42/h10-13,15-16,18-25H,4-9,14,17H2,1-3H3.
What are the key properties of 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone?
1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone has a molecular weight of 619.65 g/mol, XLogP of 11.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone is sourced from PubChem (CID 141063112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).