5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide

C33H39N5O5 — CID 90343875

IUPAC5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C[C@@H](C)O)CC5)cc4)c3)c(OC(C)C)cc21
InChIInChI=1S/C33H39N5O5/c1-21(2)42-30-19-28-26(12-16-38(28)33(41)34-4)17-29(30)43-27-9-13-35-31(18-27)36-32(40)25-7-5-23(6-8-25)24-10-14-37(15-11-24)20-22(3)39/h5-9,12-13,16-19,21-22,24,39H,10-11,14-15,20H2,1-4H3,(H,34,41)(H,35,36,40)/t22-/m1/s1
InChIKeyKSTOWOWMZKFZMS-JOCHJYFZSA-N
MW585.71 g/mol
LogP5.62
Rot. Bonds9

About 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide

5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide (PubChem CID 90343875) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide.

Molecular Properties

Compound Name5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide
PubChem CID90343875
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C[C@@H](C)O)CC5)cc4)c3)c(OC(C)C)cc21
InChIInChI=1S/C33H39N5O5/c1-21(2)42-30-19-28-26(12-16-38(28)33(41)34-4)17-29(30)43-27-9-13-35-31(18-27)36-32(40)25-7-5-23(6-8-25)24-10-14-37(15-11-24)20-22(3)39/h5-9,12-13,16-19,21-22,24,39H,10-11,14-15,20H2,1-4H3,(H,34,41)(H,35,36,40)/t22-/m1/s1
InChIKeyKSTOWOWMZKFZMS-JOCHJYFZSA-N
XLogP5.62
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide?
The IUPAC name of 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide (CID 90343875) is 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide?
The canonical SMILES for 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide is CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C[C@@H](C)O)CC5)cc4)c3)c(OC(C)C)cc21.
What is the InChIKey of 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide?
The InChIKey is KSTOWOWMZKFZMS-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-21(2)42-30-19-28-26(12-16-38(28)33(41)34-4)17-29(30)43-27-9-13-35-31(18-27)36-32(40)25-7-5-23(6-8-25)24-10-14-37(15-11-24)20-22(3)39/h5-9,12-13,16-19,21-22,24,39H,10-11,14-15,20H2,1-4H3,(H,34,41)(H,35,36,40)/t22-/m1/s1.
What are the key properties of 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide?
5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methyl-6-propan-2-yloxyindole-1-carboxamide is sourced from PubChem (CID 90343875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).