2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole

C26H31N3 — CID 67798369

IUPAC2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole
SMILESc1ccc2[nH]c(CCCCc3[nH]c4ccccc4c3CCN3CCCC3)cc2c1
InChIInChI=1S/C26H31N3/c1-4-12-24-20(9-1)19-21(27-24)10-2-5-13-26-23(15-18-29-16-7-8-17-29)22-11-3-6-14-25(22)28-26/h1,3-4,6,9,11-12,14,19,27-28H,2,5,7-8,10,13,15-18H2
InChIKeyYPPUYCWISUYSHD-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.85
Rot. Bonds8

About 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole

2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole (PubChem CID 67798369) has the molecular formula C26H31N3 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole.

Molecular Properties

Compound Name2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole
PubChem CID67798369
Molecular FormulaC26H31N3
Molecular Weight385.56 g/mol
Exact Mass385.25
IUPAC Name2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole
SMILESc1ccc2[nH]c(CCCCc3[nH]c4ccccc4c3CCN3CCCC3)cc2c1
InChIInChI=1S/C26H31N3/c1-4-12-24-20(9-1)19-21(27-24)10-2-5-13-26-23(15-18-29-16-7-8-17-29)22-11-3-6-14-25(22)28-26/h1,3-4,6,9,11-12,14,19,27-28H,2,5,7-8,10,13,15-18H2
InChIKeyYPPUYCWISUYSHD-UHFFFAOYSA-N
XLogP5.85
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-(1H-indol-2-yl)butyl]-1H-indol-3-yl]ethyl]-3,4-dihydro-2H-quinoline
CID 67752210
2-methylsulfanyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 901181
2-(3-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 59920997
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
2-(3-chloropropyl)-1H-indole
CID 13271043
1-[2-(1H-indol-2-yl)ethyl]piperidin-2-one
CID 14090373
1-[1-[2-(2-ethyl-1H-indol-3-yl)ethyl]piperidin-3-yl]ethanone
CID 71319091
4-(1H-indol-2-yl)butylboronic acid
CID 67682562
8-(1H-indol-2-yl)octanoic acid
CID 54343320
2-methyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82279050
2-(4-methylpentyl)-1H-indole
CID 18761636

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
The IUPAC name of 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole (CID 67798369) is 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole.
What is the SMILES notation for 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
The canonical SMILES for 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole is c1ccc2[nH]c(CCCCc3[nH]c4ccccc4c3CCN3CCCC3)cc2c1.
What is the InChIKey of 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
The InChIKey is YPPUYCWISUYSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3/c1-4-12-24-20(9-1)19-21(27-24)10-2-5-13-26-23(15-18-29-16-7-8-17-29)22-11-3-6-14-25(22)28-26/h1,3-4,6,9,11-12,14,19,27-28H,2,5,7-8,10,13,15-18H2.
What are the key properties of 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole has a molecular weight of 385.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-2-yl)butyl]-3-(2-pyrrolidin-1-ylethyl)-1H-indole is sourced from PubChem (CID 67798369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).