3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

C31H31N5O2 — CID 56591376

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCn1cc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccc6c(c5)CCO6)c4c3)C2)c2ccccc21
InChIInChI=1S/C31H31N5O2/c1-35-17-23(25-6-2-3-7-28(25)35)18-36-13-4-5-24(19-36)32-31(37)22-8-10-27-26(16-22)30(34-33-27)21-9-11-29-20(15-21)12-14-38-29/h2-3,6-11,15-17,24H,4-5,12-14,18-19H2,1H3,(H,32,37)(H,33,34)/t24-/m1/s1
InChIKeyRGTYBJZXIVQKPF-XMMPIXPASA-N
MW505.62 g/mol
LogP5.05
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 56591376) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID56591376
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCn1cc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccc6c(c5)CCO6)c4c3)C2)c2ccccc21
InChIInChI=1S/C31H31N5O2/c1-35-17-23(25-6-2-3-7-28(25)35)18-36-13-4-5-24(19-36)32-31(37)22-8-10-27-26(16-22)30(34-33-27)21-9-11-29-20(15-21)12-14-38-29/h2-3,6-11,15-17,24H,4-5,12-14,18-19H2,1H3,(H,32,37)(H,33,34)/t24-/m1/s1
InChIKeyRGTYBJZXIVQKPF-XMMPIXPASA-N
XLogP5.05
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (CID 56591376) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is Cn1cc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccc6c(c5)CCO6)c4c3)C2)c2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The InChIKey is RGTYBJZXIVQKPF-XMMPIXPASA-N. The full InChI is InChI=1S/C31H31N5O2/c1-35-17-23(25-6-2-3-7-28(25)35)18-36-13-4-5-24(19-36)32-31(37)22-8-10-27-26(16-22)30(34-33-27)21-9-11-29-20(15-21)12-14-38-29/h2-3,6-11,15-17,24H,4-5,12-14,18-19H2,1H3,(H,32,37)(H,33,34)/t24-/m1/s1.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).