N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine

C28H31N3 — CID 54377816

IUPACN,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
SMILESCN1CCCC1Cc1c[nH]c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
InChIInChI=1S/C28H31N3/c1-30-16-8-13-25(30)17-24-19-29-28-15-14-26(18-27(24)28)31(20-22-9-4-2-5-10-22)21-23-11-6-3-7-12-23/h2-7,9-12,14-15,18-19,25,29H,8,13,16-17,20-21H2,1H3
InChIKeyUXUFUAYZSLSBDA-UHFFFAOYSA-N
MW409.58 g/mol
LogP6.01
Rot. Bonds7

About N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine

N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine (PubChem CID 54377816) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine.

Molecular Properties

Compound NameN,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
PubChem CID54377816
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC NameN,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
SMILESCN1CCCC1Cc1c[nH]c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
InChIInChI=1S/C28H31N3/c1-30-16-8-13-25(30)17-24-19-29-28-15-14-26(18-27(24)28)31(20-22-9-4-2-5-10-22)21-23-11-6-3-7-12-23/h2-7,9-12,14-15,18-19,25,29H,8,13,16-17,20-21H2,1H3
InChIKeyUXUFUAYZSLSBDA-UHFFFAOYSA-N
XLogP6.01
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The IUPAC name of N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine (CID 54377816) is N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine.
What is the SMILES notation for N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The canonical SMILES for N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine is CN1CCCC1Cc1c[nH]c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc12.
What is the InChIKey of N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The InChIKey is UXUFUAYZSLSBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-30-16-8-13-25(30)17-24-19-29-28-15-14-26(18-27(24)28)31(20-22-9-4-2-5-10-22)21-23-11-6-3-7-12-23/h2-7,9-12,14-15,18-19,25,29H,8,13,16-17,20-21H2,1H3.
What are the key properties of N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine has a molecular weight of 409.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine is sourced from PubChem (CID 54377816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).