N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide

C30H32N4O3 — CID 72703692

IUPACN-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIInChI=1S/C30H32N4O3/c35-29(22-9-5-2-6-10-22)34-28(30(36)33-24-13-15-31-16-14-24)17-23-19-32-27-12-11-25(18-26(23)27)37-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-16,18-19,22,28,32H,2,5-6,9-10,17,20H2,(H,34,35)(H,31,33,36)/t28-/m0/s1
InChIKeyQUUFAJWRMFMRBR-NDEPHWFRSA-N
MW496.61 g/mol
LogP5.39
Rot. Bonds9

About N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide (PubChem CID 72703692) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
PubChem CID72703692
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIInChI=1S/C30H32N4O3/c35-29(22-9-5-2-6-10-22)34-28(30(36)33-24-13-15-31-16-14-24)17-23-19-32-27-12-11-25(18-26(23)27)37-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-16,18-19,22,28,32H,2,5-6,9-10,17,20H2,(H,34,35)(H,31,33,36)/t28-/m0/s1
InChIKeyQUUFAJWRMFMRBR-NDEPHWFRSA-N
XLogP5.39
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide (CID 72703692) is N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide is O=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
The InChIKey is QUUFAJWRMFMRBR-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N4O3/c35-29(22-9-5-2-6-10-22)34-28(30(36)33-24-13-15-31-16-14-24)17-23-19-32-27-12-11-25(18-26(23)27)37-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-16,18-19,22,28,32H,2,5-6,9-10,17,20H2,(H,34,35)(H,31,33,36)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 72703692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).