2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole

C28H39N3O — CID 166506627

IUPAC2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole
SMILESCCOC(C)(C)[C@@]1(CCc2cc3ccccc3[nH]2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C28H39N3O/c1-7-32-27(5,6)28(15-14-24-18-22-10-8-9-11-25(22)30-24)16-17-31(20-28)26(3,4)23-13-12-21(2)29-19-23/h8-13,18-19,30H,7,14-17,20H2,1-6H3/t28-/m0/s1
InChIKeyPWGUBPNLRPCBQD-NDEPHWFRSA-N
MW433.64 g/mol
LogP6.25
Rot. Bonds8

About 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole

2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole (PubChem CID 166506627) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole
PubChem CID166506627
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole
SMILESCCOC(C)(C)[C@@]1(CCc2cc3ccccc3[nH]2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C28H39N3O/c1-7-32-27(5,6)28(15-14-24-18-22-10-8-9-11-25(22)30-24)16-17-31(20-28)26(3,4)23-13-12-21(2)29-19-23/h8-13,18-19,30H,7,14-17,20H2,1-6H3/t28-/m0/s1
InChIKeyPWGUBPNLRPCBQD-NDEPHWFRSA-N
XLogP6.25
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole?
The IUPAC name of 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole (CID 166506627) is 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole?
The canonical SMILES for 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole is CCOC(C)(C)[C@@]1(CCc2cc3ccccc3[nH]2)CCN(C(C)(C)c2ccc(C)nc2)C1.
What is the InChIKey of 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole?
The InChIKey is PWGUBPNLRPCBQD-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H39N3O/c1-7-32-27(5,6)28(15-14-24-18-22-10-8-9-11-25(22)30-24)16-17-31(20-28)26(3,4)23-13-12-21(2)29-19-23/h8-13,18-19,30H,7,14-17,20H2,1-6H3/t28-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole?
2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole has a molecular weight of 433.64 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 166506627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).