3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

C29H31N3O2S — CID 10096890

IUPAC3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc12
InChIInChI=1S/C29H31N3O2S/c1-31-15-5-8-25(31)18-24-20-30-28-12-11-23(19-27(24)28)21-13-16-32(17-14-21)35(33,34)29-10-4-7-22-6-2-3-9-26(22)29/h2-4,6-7,9-13,19-20,25,30H,5,8,14-18H2,1H3/t25-/m1/s1
InChIKeyLBASIIMCRJBNAL-RUZDIDTESA-N
MW485.65 g/mol
LogP5.44
Rot. Bonds5

About 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole (PubChem CID 10096890) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
PubChem CID10096890
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc12
InChIInChI=1S/C29H31N3O2S/c1-31-15-5-8-25(31)18-24-20-30-28-12-11-23(19-27(24)28)21-13-16-32(17-14-21)35(33,34)29-10-4-7-22-6-2-3-9-26(22)29/h2-4,6-7,9-13,19-20,25,30H,5,8,14-18H2,1H3/t25-/m1/s1
InChIKeyLBASIIMCRJBNAL-RUZDIDTESA-N
XLogP5.44
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole (CID 10096890) is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole.
What is the SMILES notation for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The canonical SMILES for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole is CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc12.
What is the InChIKey of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The InChIKey is LBASIIMCRJBNAL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-31-15-5-8-25(31)18-24-20-30-28-12-11-23(19-27(24)28)21-13-16-32(17-14-21)35(33,34)29-10-4-7-22-6-2-3-9-26(22)29/h2-4,6-7,9-13,19-20,25,30H,5,8,14-18H2,1H3/t25-/m1/s1.
What are the key properties of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole has a molecular weight of 485.65 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1-naphthalen-1-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole is sourced from PubChem (CID 10096890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).