1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one

C27H29N5O2 — CID 59555792

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
SMILESO=C(C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1)N1CCC(CO)C1
InChIInChI=1S/C27H29N5O2/c33-18-19-11-14-32(17-19)27(34)26(15-20-16-29-25-4-2-1-3-24(20)25)31-22-7-5-21(6-8-22)30-23-9-12-28-13-10-23/h1-10,12-13,16,19,26,29,31,33H,11,14-15,17-18H2,(H,28,30)
InChIKeyYULNKGUGAJTCRW-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.17
Rot. Bonds8

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one (PubChem CID 59555792) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
PubChem CID59555792
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
SMILESO=C(C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1)N1CCC(CO)C1
InChIInChI=1S/C27H29N5O2/c33-18-19-11-14-32(17-19)27(34)26(15-20-16-29-25-4-2-1-3-24(20)25)31-22-7-5-21(6-8-22)30-23-9-12-28-13-10-23/h1-10,12-13,16,19,26,29,31,33H,11,14-15,17-18H2,(H,28,30)
InChIKeyYULNKGUGAJTCRW-UHFFFAOYSA-N
XLogP4.17
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
CID 59555577
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide
CID 59555817
N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 41322114
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
1-(1H-indol-3-yl)-3-[4-(pyridin-4-ylamino)phenyl]propan-2-one
CID 58170694
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-4-carboxamide
CID 72703478
1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one
CID 70324792
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
CID 167875766

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one (CID 59555792) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one is O=C(C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?
The InChIKey is YULNKGUGAJTCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-18-19-11-14-32(17-19)27(34)26(15-20-16-29-25-4-2-1-3-24(20)25)31-22-7-5-21(6-8-22)30-23-9-12-28-13-10-23/h1-10,12-13,16,19,26,29,31,33H,11,14-15,17-18H2,(H,28,30).
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one is sourced from PubChem (CID 59555792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).