3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide

C51H62F2N6O6 — CID 69240821

IUPAC3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(OC)ccc(C(N)=O)c2C1.COc1ccc(C(N)=O)c2c1OCC(N(CCCc1c[nH]c3ccc(F)cc13)C(C)C)C2
InChIInChI=1S/C26H32FN3O3.C25H30FN3O3/c1-3-4-11-30(12-5-6-17-15-29-23-9-7-18(27)13-21(17)23)19-14-22-20(26(28)31)8-10-24(32-2)25(22)33-16-19;1-15(2)29(10-4-5-16-13-28-22-8-6-17(26)11-20(16)22)18-12-21-19(25(27)30)7-9-23(31-3)24(21)32-14-18/h7-10,13,15,19,29H,3-6,11-12,14,16H2,1-2H3,(H2,28,31);6-9,11,13,15,18,28H,4-5,10,12,14H2,1-3H3,(H2,27,30)
InChIKeyUOXPIUIBMPEUAG-UHFFFAOYSA-N
MW893.09 g/mol
LogP8.51
Rot. Bonds18

About 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide

3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 69240821) has the molecular formula C51H62F2N6O6 and a molecular weight of 893.09 g/mol. Its IUPAC name is 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID69240821
Molecular FormulaC51H62F2N6O6
Molecular Weight893.09 g/mol
Exact Mass892.47
IUPAC Name3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(OC)ccc(C(N)=O)c2C1.COc1ccc(C(N)=O)c2c1OCC(N(CCCc1c[nH]c3ccc(F)cc13)C(C)C)C2
InChIInChI=1S/C26H32FN3O3.C25H30FN3O3/c1-3-4-11-30(12-5-6-17-15-29-23-9-7-18(27)13-21(17)23)19-14-22-20(26(28)31)8-10-24(32-2)25(22)33-16-19;1-15(2)29(10-4-5-16-13-28-22-8-6-17(26)11-20(16)22)18-12-21-19(25(27)30)7-9-23(31-3)24(21)32-14-18/h7-10,13,15,19,29H,3-6,11-12,14,16H2,1-2H3,(H2,28,31);6-9,11,13,15,18,28H,4-5,10,12,14H2,1-3H3,(H2,27,30)
InChIKeyUOXPIUIBMPEUAG-UHFFFAOYSA-N
XLogP8.51
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide (CID 69240821) is 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide is CCCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(OC)ccc(C(N)=O)c2C1.COc1ccc(C(N)=O)c2c1OCC(N(CCCc1c[nH]c3ccc(F)cc13)C(C)C)C2.
What is the InChIKey of 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is UOXPIUIBMPEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3.C25H30FN3O3/c1-3-4-11-30(12-5-6-17-15-29-23-9-7-18(27)13-21(17)23)19-14-22-20(26(28)31)8-10-24(32-2)25(22)33-16-19;1-15(2)29(10-4-5-16-13-28-22-8-6-17(26)11-20(16)22)18-12-21-19(25(27)30)7-9-23(31-3)24(21)32-14-18/h7-10,13,15,19,29H,3-6,11-12,14,16H2,1-2H3,(H2,28,31);6-9,11,13,15,18,28H,4-5,10,12,14H2,1-3H3,(H2,27,30).
What are the key properties of 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide?
3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 893.09 g/mol, XLogP of 8.51, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-8-methoxy-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 69240821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).