N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C31H43N5O3 — CID 12052410

IUPACN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C31H43N5O3/c1-22(2)18-28(34-31(38)29-19-24-8-5-6-9-27(24)33-29)30(37)32-25-14-16-36(21-25)20-23-10-12-26(13-11-23)39-17-7-15-35(3)4/h5-6,8-13,19,22,25,28,33H,7,14-18,20-21H2,1-4H3,(H,32,37)(H,34,38)/t25-,28-/m0/s1
InChIKeyUEWHXLVSSMYLGO-LSYYVWMOSA-N
MW533.72 g/mol
LogP4.03
Rot. Bonds13

About N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 12052410) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID12052410
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C31H43N5O3/c1-22(2)18-28(34-31(38)29-19-24-8-5-6-9-27(24)33-29)30(37)32-25-14-16-36(21-25)20-23-10-12-26(13-11-23)39-17-7-15-35(3)4/h5-6,8-13,19,22,25,28,33H,7,14-18,20-21H2,1-4H3,(H,32,37)(H,34,38)/t25-,28-/m0/s1
InChIKeyUEWHXLVSSMYLGO-LSYYVWMOSA-N
XLogP4.03
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 12052410) is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is UEWHXLVSSMYLGO-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-22(2)18-28(34-31(38)29-19-24-8-5-6-9-27(24)33-29)30(37)32-25-14-16-36(21-25)20-23-10-12-26(13-11-23)39-17-7-15-35(3)4/h5-6,8-13,19,22,25,28,33H,7,14-18,20-21H2,1-4H3,(H,32,37)(H,34,38)/t25-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 12052410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).