[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone

C28H31N5O2 — CID 154558944

IUPAC[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCC(CN(C)C)C2)ccc1Nc1cncc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C28H31N5O2/c1-32(2)17-19-10-11-33(18-19)28(34)21-8-9-25(27(14-21)35-3)30-23-12-22(15-29-16-23)26-13-20-6-4-5-7-24(20)31-26/h4-9,12-16,19,30-31H,10-11,17-18H2,1-3H3
InChIKeyGKORBKZBBBZIIK-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.01
Rot. Bonds7

About [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone

[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone (PubChem CID 154558944) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone
PubChem CID154558944
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCC(CN(C)C)C2)ccc1Nc1cncc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C28H31N5O2/c1-32(2)17-19-10-11-33(18-19)28(34)21-8-9-25(27(14-21)35-3)30-23-12-22(15-29-16-23)26-13-20-6-4-5-7-24(20)31-26/h4-9,12-16,19,30-31H,10-11,17-18H2,1-3H3
InChIKeyGKORBKZBBBZIIK-UHFFFAOYSA-N
XLogP5.01
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone?
The IUPAC name of [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone (CID 154558944) is [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CCC(CN(C)C)C2)ccc1Nc1cncc(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone?
The InChIKey is GKORBKZBBBZIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-32(2)17-19-10-11-33(18-19)28(34)21-8-9-25(27(14-21)35-3)30-23-12-22(15-29-16-23)26-13-20-6-4-5-7-24(20)31-26/h4-9,12-16,19,30-31H,10-11,17-18H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone?
[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone has a molecular weight of 469.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-[[5-(1H-indol-2-yl)-3-pyridinyl]amino]-3-methoxyphenyl]methanone is sourced from PubChem (CID 154558944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).