N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C47H60F3N7O4 — CID 69483685

IUPACN-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC[C@H]4C(F)(F)F)cc3c2)CC1.CCN(Cc1ccncc1)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C25H32N4O2.C22H28F3N3O2/c1-4-28(17-19-7-11-26-12-8-19)25(30)24-16-20-15-22(5-6-23(20)27-24)31-21-9-13-29(14-10-21)18(2)3;1-14(2)27-10-7-16(8-11-27)30-17-5-6-18-15(12-17)13-19(26-18)21(29)28-9-3-4-20(28)22(23,24)25/h5-8,11-12,15-16,18,21,27H,4,9-10,13-14,17H2,1-3H3;5-6,12-14,16,20,26H,3-4,7-11H2,1-2H3/t;20-/m.0/s1
InChIKeyMKVSQLPQLOFFLG-ICZAGBKOSA-N
MW844.04 g/mol
LogP9.06
Rot. Bonds11

About N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 69483685) has the molecular formula C47H60F3N7O4 and a molecular weight of 844.04 g/mol. Its IUPAC name is N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound NameN-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID69483685
Molecular FormulaC47H60F3N7O4
Molecular Weight844.04 g/mol
Exact Mass843.47
IUPAC NameN-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC[C@H]4C(F)(F)F)cc3c2)CC1.CCN(Cc1ccncc1)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C25H32N4O2.C22H28F3N3O2/c1-4-28(17-19-7-11-26-12-8-19)25(30)24-16-20-15-22(5-6-23(20)27-24)31-21-9-13-29(14-10-21)18(2)3;1-14(2)27-10-7-16(8-11-27)30-17-5-6-18-15(12-17)13-19(26-18)21(29)28-9-3-4-20(28)22(23,24)25/h5-8,11-12,15-16,18,21,27H,4,9-10,13-14,17H2,1-3H3;5-6,12-14,16,20,26H,3-4,7-11H2,1-2H3/t;20-/m.0/s1
InChIKeyMKVSQLPQLOFFLG-ICZAGBKOSA-N
XLogP9.06
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.04
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 69483685) is N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC[C@H]4C(F)(F)F)cc3c2)CC1.CCN(Cc1ccncc1)C(=O)c1cc2cc(OC3CCN(C(C)C)CC3)ccc2[nH]1.
What is the InChIKey of N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MKVSQLPQLOFFLG-ICZAGBKOSA-N. The full InChI is InChI=1S/C25H32N4O2.C22H28F3N3O2/c1-4-28(17-19-7-11-26-12-8-19)25(30)24-16-20-15-22(5-6-23(20)27-24)31-21-9-13-29(14-10-21)18(2)3;1-14(2)27-10-7-16(8-11-27)30-17-5-6-18-15(12-17)13-19(26-18)21(29)28-9-3-4-20(28)22(23,24)25/h5-8,11-12,15-16,18,21,27H,4,9-10,13-14,17H2,1-3H3;5-6,12-14,16,20,26H,3-4,7-11H2,1-2H3/t;20-/m.0/s1.
What are the key properties of N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 844.04 g/mol, XLogP of 9.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide;[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 69483685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).